4-butyl-5-[1-(ethanesulfonyl)piperidin-3-yl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 28258
• Molecular Formular: C13H24N4O2S2
• Molecular Mass: 332.48526
• Monoisotopic Mass: 332.13406803
• SMILES: n1(c(nnc1S)C1CN(S(=O)(=O)CC)CCC1)CCCC
• Canonical SMILES: CCCCn1c(S)nnc1C1CCCN(C1)S(=O)(=O)CC
• InChI: InChI=1S/C13H24N4O2S2/c1-3-5-9-17-12(14-15-13(17)20)11-7-6-8-16(10-11)21(18,19)4-2/h11H,3-10H2,1-2H3,(H,15,20)
• InChIKey: WIELFPNKUNBQDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-5-[1-(ethanesulfonyl)piperidin-3-yl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-butyl-5-[1-(ethanesulfonyl)piperidin-3-yl]-1,2,4-triazole-3-thiol
• Synonyms: 4-Butyl-5-[1-(ethylsulfonyl)piperidin-3-yl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD08569902
• PubChem SID: 160991565
• PubChem CID: 17126936

CALCULATED PROPERTIES

• Acid pKa: 7.7694607
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2135864
• LogD (pH = 7.4): 1.0683236
• Log P: 1.2158847
• Molar Refractivity: 88.24 cm^3
• Polarizability: 34.135094 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false